(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol

C26H28N2O — CID 142819548

IUPAC(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol
SMILESCc1ccc(-n2ncc3c2C=C2CC[C@H]([C@H](O)Cc4ccccc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C26H28N2O/c1-18-8-11-22(12-9-18)28-24-15-21-10-13-23(26(21,2)16-20(24)17-27-28)25(29)14-19-6-4-3-5-7-19/h3-9,11-12,15,17,23,25,29H,10,13-14,16H2,1-2H3/t23-,25-,26+/m1/s1
InChIKeyRRCUWQYGUFXBJF-ARMFNRFLSA-N
MW384.52 g/mol
LogP5.14
Rot. Bonds4

About (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol

(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol (PubChem CID 142819548) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol.

Molecular Properties

Compound Name(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol
PubChem CID142819548
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol
SMILESCc1ccc(-n2ncc3c2C=C2CC[C@H]([C@H](O)Cc4ccccc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C26H28N2O/c1-18-8-11-22(12-9-18)28-24-15-21-10-13-23(26(21,2)16-20(24)17-27-28)25(29)14-19-6-4-3-5-7-19/h3-9,11-12,15,17,23,25,29H,10,13-14,16H2,1-2H3/t23-,25-,26+/m1/s1
InChIKeyRRCUWQYGUFXBJF-ARMFNRFLSA-N
XLogP5.14
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-pyridin-4-ylmethanol
CID 142819447
4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819418
5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819412
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
CID 10317646
5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol
CID 142819625
(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
CID 164619729
CID 158421530
CID 158421530
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
(1S)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-2-phenylethanol
CID 15605657
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-methylnaphthalen-1-yl)methanol;(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-naphthalen-1-ylmethanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-pyridin-4-ylmethanol;(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-pyridin-4-ylmethanol
CID 160708311

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol?
The IUPAC name of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol (CID 142819548) is (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol.
What is the SMILES notation for (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol?
The canonical SMILES for (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol is Cc1ccc(-n2ncc3c2C=C2CC[C@H]([C@H](O)Cc4ccccc4)[C@@]2(C)C3)cc1.
What is the InChIKey of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol?
The InChIKey is RRCUWQYGUFXBJF-ARMFNRFLSA-N. The full InChI is InChI=1S/C26H28N2O/c1-18-8-11-22(12-9-18)28-24-15-21-10-13-23(26(21,2)16-20(24)17-27-28)25(29)14-19-6-4-3-5-7-19/h3-9,11-12,15,17,23,25,29H,10,13-14,16H2,1-2H3/t23-,25-,26+/m1/s1.
What are the key properties of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol?
(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol has a molecular weight of 384.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol is sourced from PubChem (CID 142819548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).